LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# uniaxial NVT deformation of WCA fluid

units		lj
atom_style	atomic


pair_style	lj/cut 1.122562
read_data       data.wca
  orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  500 atoms
  reading velocities ...
  500 velocities
pair_coeff	1 1 1.0 1.0
pair_modify     shift yes

neighbor	0.5 bin
neigh_modify	delay 0

change_box      all triclinic
  triclinic box = (0 0 0) to (8.39798 8.39798 8.39798) with tilt (0 0 0)

fix		1 all nvt/uef temp 0.722 0.722 0.5 erate -0.5 -0.5

fix             2 all momentum 100 linear 1 1 1

#dump		1 all atom 25 dump.lammpstrj

#dump		2 all cfg/uef 25 dump.*.cfg mass type xs ys zs

thermo_style    custom step c_1_press[1] c_1_press[2] c_1_press[3]

thermo		50
run		10000
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 1.62256
  ghost atom cutoff = 1.62256
  binsize = 0.811281, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/newton/tri
      stencil: half/bin/3d/newton/tri
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.71 | 2.71 | 2.71 Mbytes
Step c_1_press[1] c_1_press[2] c_1_press[3] 
       0    6.3937851    7.0436438    6.4461087 
      50    10.369902    10.999889    6.5437384 
     100    12.411384    13.145871    7.8892802 
     150     12.88182    12.114068    7.5155182 
     200    10.375571    10.979773    6.5624056 
     250    10.158901    10.251273    5.4525068 
     300    10.011314    9.8371382    5.4031393 
     350    9.4890008    9.7992108     5.054963 
     400    9.1715116    9.2647886    4.9600208 
     450    9.8495961    9.3353483     4.986786 
     500    9.5903809     8.576173    4.8252116 
     550    8.8057509    9.7152078    4.9089022 
     600    8.9743682    10.031277    4.8924072 
     650    10.233852    9.3059527    5.1977058 
     700    9.2361906    9.6439971    5.0923762 
     750    10.449751    9.5911465    5.2548714 
     800    9.8366858    9.9873884    4.9456956 
     850    10.266351    9.9620134    5.0602713 
     900    9.6325811    9.3910947    5.1466627 
     950    9.1911905    9.1518997    4.8275336 
    1000    9.2871725    9.8508562    5.2674079 
    1050    9.7052017    10.291782    5.1603605 
    1100    9.9425819     10.36185     5.552059 
    1150    10.377567    10.265893    5.5997253 
    1200    9.6367074    10.354441    5.4138714 
    1250    9.2075345    9.1705121    4.9806597 
    1300    9.7125304    8.7247864    4.8527961 
    1350    10.146279    9.8320637    4.8957733 
    1400    9.1958551    9.7053733    5.2334299 
    1450    9.4652827    8.9011309    4.7064679 
    1500     9.097059    9.8376542    4.8890705 
    1550    10.073762    9.8105951    5.1618299 
    1600    10.132035    9.7140421    5.0910485 
    1650    9.9272143    9.8919667    5.1764704 
    1700     9.387078    8.5379185    4.9433787 
    1750    9.2411549    9.6783579    5.1290917 
    1800    10.111692    9.9975429      4.96325 
    1850    9.4723913    9.3032011    5.0282162 
    1900    9.1909638    9.8626554    4.9377276 
    1950    9.5697796    9.7975713    4.8435878 
    2000    9.8478931    9.0884861    5.2329856 
    2050    9.4412451    9.3925057    5.0522524 
    2100    9.9067445    9.8587735     4.979452 
    2150    10.200525    9.3061345    5.2583418 
    2200    9.7020113    9.5542846    5.5306109 
    2250    9.6915356    10.520416    5.3194622 
    2300    9.2391264     9.464931    5.0772628 
    2350    10.054609    9.7850417     5.653202 
    2400    9.3803459    9.4323134    4.7562131 
    2450    9.1007052    9.6904074    5.2520835 
    2500    9.2586085    9.1371198    5.1371392 
    2550     9.091608    9.3685259    5.1482359 
    2600    8.9237293    9.0406832    5.2104216 
    2650    9.7360268    9.2519429    5.0398315 
    2700    9.9929147     9.036125    4.9901821 
    2750    9.2907663    9.3352821    4.9289845 
    2800    9.5368804    10.008157    4.8400379 
    2850     9.278721    9.5887435    5.3877385 
    2900    9.6424072     9.329667    4.6934542 
    2950    9.1689315    9.9502359    5.2742219 
    3000    9.6407238    9.6896783    5.4236624 
    3050    9.4180757    9.6335563    4.9475952 
    3100    9.3014748    9.8883475    5.3334153 
    3150    9.2596884    9.3730863    4.7044615 
    3200    9.4852847    10.063705    5.1115729 
    3250    9.5837854    9.8570045    5.2152566 
    3300      10.4346    9.5070868    5.3051491 
    3350    9.2432868    9.1515564    5.1465518 
    3400    9.9697276    9.4093982      4.82531 
    3450    10.209003    10.231731    5.0156036 
    3500    10.308668    10.368321    5.8799821 
    3550    9.4034117    9.7554506    5.2690776 
    3600    9.3545829    8.9994226    5.0278441 
    3650    8.7888087    9.1237694    5.0935882 
    3700    9.0666265    9.1732984     4.877327 
    3750    9.4200226    8.6735321    4.8452306 
    3800     9.465348    9.4091671       5.0179 
    3850    8.9727774    9.0192234    4.8767313 
    3900     9.436289    10.157156     5.269109 
    3950    8.5421593    9.4062573    5.2140073 
    4000    9.3051483    8.8716005    4.7590488 
    4050    9.0535105    9.1280971    5.1646893 
    4100    9.5480831    10.259875    5.1875536 
    4150    9.9237867    10.269757    5.6394637 
    4200    9.7126407    9.5984958    5.2415146 
    4250     10.12528    9.5182979    5.5850325 
    4300    8.9818181     9.144527    5.0107697 
    4350    9.3098797    9.8024806    4.8397827 
    4400    9.2427164     9.699184    5.1366641 
    4450    9.9356359    10.651145    5.1151886 
    4500    9.7524551    9.9912434    5.2412686 
    4550    10.078703    9.5328151    5.2060043 
    4600    9.3983698       9.6152    4.9376041 
    4650    9.9963375    9.5887427    4.9306202 
    4700    10.012303    9.7114835    5.0668394 
    4750    9.6449888     9.496676     5.299027 
    4800    9.7912528    9.6515788    5.1308053 
    4850    10.063515    9.4960168    5.2149877 
    4900    9.5951954    9.2870056     4.928229 
    4950     10.20955    10.184708    5.2096074 
    5000    10.732623    9.8250159    5.3978002 
    5050    10.439323    9.6161959    4.9561115 
    5100     10.26424    9.4611487    5.6919308 
    5150    9.4638719    9.8167726    5.1475905 
    5200    9.8482876    9.4899672    5.1930896 
    5250    9.7150245    9.6183215     4.920446 
    5300     8.722617    9.3382522    4.7819079 
    5350    9.0836368    9.4113687    5.1447731 
    5400    9.6207733    9.5737842    5.0414277 
    5450    9.3552951    9.3288804    5.2373326 
    5500    9.2143176     9.024929    4.6883468 
    5550    10.372758    9.1381198    4.8012855 
    5600    9.5520148    9.7896053    5.1547238 
    5650    9.6980784    10.951142    5.0241161 
    5700    10.611679    9.6523346    5.5326608 
    5750    9.1742649    9.6494073    5.5851624 
    5800     9.953586    9.9617747    4.7007718 
    5850    10.702009    11.067871    5.1330231 
    5900    9.8673283    9.7543507    5.2206639 
    5950     10.16692    10.060199    5.0400651 
    6000    9.9341281    9.6212713    5.1712869 
    6050    9.9281773    9.4342521    5.4660461 
    6100     9.567855    9.7513309    4.7343918 
    6150     8.795041    9.9236745    5.0766601 
    6200     8.692139    9.1845134    5.1633685 
    6250    9.0701253    9.7521268    4.8172065 
    6300    9.4583102    9.3188937    5.1569152 
    6350    8.6428721    9.2062944    4.9110217 
    6400    9.3818856    9.4262935    4.9271667 
    6450    9.4895013    9.5741062    5.0173634 
    6500    9.9822263    9.1903289    5.4171946 
    6550    10.010639    9.4613863    5.6106556 
    6600     8.847069     9.180382    5.0007521 
    6650    8.8684678    9.3900848    4.6876604 
    6700    9.7575413    10.054084    4.6587676 
    6750    10.115414    9.4226624    5.4854908 
    6800    9.8529501    9.4369048    5.2366418 
    6850     10.25008    10.202239     4.929119 
    6900    10.405896     10.46272    5.2636294 
    6950    9.3342275    9.9980868    5.4788629 
    7000    9.9933544    9.3374018    4.8181134 
    7050    10.115734    10.072388    5.6490688 
    7100    10.240083    9.4087789    4.6102705 
    7150    9.2524065    9.7472716    5.0925137 
    7200     9.264148    9.9229773    5.0557618 
    7250     10.05753    9.2914209    4.6450615 
    7300    10.147183    9.8973958    5.1521105 
    7350    10.557244    9.5876788    5.2394875 
    7400    9.0062903    9.1139724    4.9104291 
    7450    10.026016    9.1880235    5.0812661 
    7500     9.770617    9.7098832    5.0578123 
    7550     8.865352    9.5783696     5.127484 
    7600    10.606037    9.9212374    5.1338765 
    7650    9.2293794      9.74635    5.3595397 
    7700    10.136014    10.510875    4.8300321 
    7750    9.9974018    9.5151713    5.0779843 
    7800    10.168972    9.5247801    5.1045215 
    7850    10.487704    9.9748481    4.9660756 
    7900    9.7134418    9.6505576    5.3677417 
    7950    9.5874439    9.6696709    4.7790879 
    8000    8.9025499    9.3980684    4.9181099 
    8050    8.9385458    9.4324137    4.8704298 
    8100     9.429405    9.6231169    4.8712228 
    8150     9.471228    9.1507346    4.9513613 
    8200    9.0945803    9.2568274    4.9583007 
    8250    9.0486717    10.276196    5.0469026 
    8300    9.5270225    9.3578605    5.0959132 
    8350    10.019204    10.255987    5.3215538 
    8400    9.3804378     9.572985    5.3114559 
    8450    9.7622725    10.933028    5.0042871 
    8500     9.980802    10.387463     5.624029 
    8550    10.177065    10.736812    5.6835861 
    8600    9.4853991    9.4572634    5.2662391 
    8650    10.021383    9.6398577    5.0548533 
    8700    10.417762    10.551382    5.1401022 
    8750    9.2932185    9.6410107    5.1252967 
    8800    10.411184    10.005891    5.5464139 
    8850    9.1394978    9.0334923    5.2709589 
    8900    9.2577227    9.1885981    4.7441276 
    8950    9.5694417     9.420939    5.1766071 
    9000    9.3252516    9.6541534      4.76132 
    9050    10.129917     10.38226    5.5151239 
    9100    9.9469348    8.7671772    5.1494135 
    9150    9.6919911    8.6522594    5.0200023 
    9200    9.4052126    9.3008012    5.0004827 
    9250     9.599934    9.5285434    4.6368794 
    9300    9.9175442    9.8256117    4.9899989 
    9350    9.5819019    9.7558559    5.2795764 
    9400    10.133518    10.376403    5.2600124 
    9450    9.6970983     9.672896    5.3803885 
    9500    9.6338577    9.8443768    5.5143033 
    9550    9.0843344     10.00471    5.3399662 
    9600    9.5235958    9.7746182    5.0639295 
    9650    9.6467057    9.3897673    5.0335239 
    9700    10.070033    8.9260067    4.9535787 
    9750    9.9158669    10.292546    4.9937494 
    9800    9.5814408    9.8764893    5.2999138 
    9850    9.4928079    9.2662598    5.5435789 
    9900    8.8291515    8.9602162      5.08972 
    9950    9.5382191    9.9064194    5.0468896 
   10000    10.212615    9.4812174    5.0704059 
Loop time of 1.34397 on 4 procs for 10000 steps with 500 atoms

Performance: 3214349.906 tau/day, 7440.625 timesteps/s
95.0% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.11223    | 0.11662    | 0.12747    |   1.8 |  8.68
Neigh   | 0.57426    | 0.59024    | 0.62229    |   2.5 | 43.92
Comm    | 0.30675    | 0.35437    | 0.37755    |   4.8 | 26.37
Output  | 0.0025589  | 0.0054465  | 0.014064   |   6.7 |  0.41
Modify  | 0.17845    | 0.18351    | 0.19314    |   1.3 | 13.65
Other   |            | 0.09378    |            |       |  6.98

Nlocal:    125 ave 132 max 120 min
Histogram: 1 0 1 0 1 0 0 0 0 1
Nghost:    462.75 ave 467 max 457 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Neighs:    863.25 ave 919 max 834 min
Histogram: 2 0 1 0 0 0 0 0 0 1

Total # of neighbors = 3453
Ave neighs/atom = 6.906
Neighbor list builds = 4557
Dangerous builds = 0

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:00:01
